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NCID-ZINC04522278

 MMsINC code: MMs02389069
Type: Neutral
Formula: C7H9NS
SMILES:   SCCc1ccncc1
InChI:   InChI=1/C7H9NS/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.222 g/mol  logS: -1.15023  SlogP: 1.55387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102733  Sterimol/B1: 2.43093  Sterimol/B2: 2.65424  Sterimol/B3: 2.74028
  Sterimol/B4: 4.81368  Sterimol/L: 10.7501 
 
 Surface and Volume Properties
  Accessible surface: 330.952  Positive charged surface: 222.898  Negative charged surface: 108.054  Volume: 141
  Hydrophobic surface: 258.493  Hydrophilic surface: 72.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.